N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline

C31H39N3O2 — CID 167465735

IUPACN-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc(N3CCOCC3)cc2)c2ccc(CN3CCCCC3)cc2)c1
InChIInChI=1S/C31H39N3O2/c1-35-31-7-5-6-28(22-31)25-34(24-27-10-12-29(13-11-27)33-18-20-36-21-19-33)30-14-8-26(9-15-30)23-32-16-3-2-4-17-32/h5-15,22H,2-4,16-21,23-25H2,1H3
InChIKeyCWHIOHSVHQQRJI-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.72
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline

N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 167465735) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID167465735
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc(N3CCOCC3)cc2)c2ccc(CN3CCCCC3)cc2)c1
InChIInChI=1S/C31H39N3O2/c1-35-31-7-5-6-28(22-31)25-34(24-27-10-12-29(13-11-27)33-18-20-36-21-19-33)30-14-8-26(9-15-30)23-32-16-3-2-4-17-32/h5-15,22H,2-4,16-21,23-25H2,1H3
InChIKeyCWHIOHSVHQQRJI-UHFFFAOYSA-N
XLogP5.72
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
CID 167465477
3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline
CID 167465570
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
CID 167465723
1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
CID 175547191
4-[[4-[N-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylanilino]phenyl]methyl]piperazin-2-one
CID 175547237
N-[(3-methoxyphenyl)methyl]-4-methyl-5-(morpholin-4-ylmethyl)-N-[(3-morpholin-4-ylphenyl)methyl]-1,3-oxazol-2-amine
CID 167465940
5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine
CID 167465944
N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465345
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline (CID 167465735) is N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline is COc1cccc(CN(Cc2ccc(N3CCOCC3)cc2)c2ccc(CN3CCCCC3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is CWHIOHSVHQQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-35-31-7-5-6-28(22-31)25-34(24-27-10-12-29(13-11-27)33-18-20-36-21-19-33)30-14-8-26(9-15-30)23-32-16-3-2-4-17-32/h5-15,22H,2-4,16-21,23-25H2,1H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline?
N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 485.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 167465735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).